Butanoic acid, butyl ester

The Butanoic acid, butyl ester, with the CAS registry number 109-21-7, is also known as n-Butyl n-butanoate. It belongs to the product categories of A-B Alphabetic; Alpha Sort; Chemical Class; Esters Analytical Standards; Solvents; Volatiles/ Semivolatiles; A-B; A-B Flavors and Fragrances; Alphabetical Listings; Certified Natural Products; Flavors and Fragrances; C8 to C9; Carbonyl Compounds; Esters. Its EINECS number is 203-656-8. This chemical's molecular formula is C₈H₁₆O₂ and molecular weight is 144.21. What's more, its systematic name is butyl butanoate. Its classification code is Skin / Eye Irritant. This chemical is stable under normal temperatures and pressures. It should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides, bases, acids, heat and fire. It is a marine pollutant. It mildly irritates the eyes and skin. It is flammable and you should keep it out of the reach of children. Like other volatile esters, it has a pleasant aroma. It is used in the flavor industry to create sweet fruity flavors that are similar to that of pineapple. It occurs in many kinds of fruit including apple, banana, berries, pear, plum, and strawberry. It is used in organic synthesis. It can be used as solvents of nitrification cellulose, shellac, coumarone resin and coating.

Physical properties of Butanoic acid, butyl ester are: (1)ACD/LogP: 2.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.83; (4)ACD/LogD (pH 7.4): 2.83; (5)ACD/BCF (pH 5.5): 83.88; (6)ACD/BCF (pH 7.4): 83.88; (7)ACD/KOC (pH 5.5): 829.01; (8)ACD/KOC (pH 7.4): 829.01; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.412; (14)Molar Refractivity: 40.88 cm³; (15)Molar Volume: 164 cm³; (16)Polarizability: 16.2×10^-24cm³; (17)Surface Tension: 27.3 dyne/cm; (18)Density: 0.878 g/cm³; (19)Flash Point: 49.4 °C; (20)Enthalpy of Vaporization: 40.15 kJ/mol; (21)Boiling Point: 165 °C at 760 mmHg; (22)Vapour Pressure: 1.91 mmHg at 25°C.

Preparation of Butanoic acid, butyl ester: this chemical can be prepared by butyraldehyde at the temperature of 20 °C. This reaction will need reagents catechol, Me₃Al, iPrOH and solvent CH₂Cl₂ with the reaction time of 2 hours. The yield is about 99%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCC)CCC
(2)Std. InChI: InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3
(3)Std. InChIKey: XUPYJHCZDLZNFP-UHFFFAOYSA-N

The toxicity data is as follows: